PubChemLite - 1355681-32-1 (C22H29NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C22H29NO7/c1-14-19(30-21(27)16-13-23-17-9-6-5-8-15(16)17)12-18(24)22(29-14)28-11-7-3-2-4-10-20(25)26/h5-6,8-9,13-14,18-19,22-24H,2-4,7,10-12H2,1H3,(H,25,26)/t14-,18+,19+,22+/m0/s1

InChIKey

JPMANLDTTFCEPQ-XYHOUYMGSA-N

Compound name

7-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyheptanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	420.20168	199.0
[M+Na]+	442.18362	202.3
[M-H]-	418.18712	201.1
[M+NH4]+	437.22822	206.8
[M+K]+	458.15756	199.6
[M+H-H2O]+	402.19166	190.8
[M+HCOO]-	464.19260	211.0
[M+CH3COO]-	478.20825	219.4
[M+Na-2H]-	440.16907	196.4
[M]+	419.19385	202.0
[M]-	419.19495	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20168

199.0

[M+Na]+

442.18362

202.3

[M-H]-

418.18712

201.1

[M+NH4]+

437.22822

206.8

[M+K]+

458.15756

199.6

[M+H-H2O]+

402.19166

190.8

[M+HCOO]-

464.19260

211.0

[M+CH3COO]-

478.20825

219.4

[M+Na-2H]-

440.16907

196.4

[M]+

419.19385

202.0

[M]-

419.19495

202.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1355681-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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